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Journal of Physical Chemistry B
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Structure of solid poly(tetrafluoroethylene): A computer simulation study of chain orientational, translational, and conformational disorder

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Abstract

The nature of the orientational, translational, and conformational disorder exhibited by poly(tetrafluoroethylene) has been characterized with the help of molecular dynamics calculations based on a new all-atom interaction potential function developed specifically for the perfluoroalkanes. The simulation has identified the following sequence of phenomena, which arise on heating the low-temperature crystalline phase: helical unwinding of chain segments, longitudinal jump diffusion of chains - without gauche defects - followed by generation of gauche defects. These observations accord well with experimental data.

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Journal of Physical Chemistry B

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